HSE泛函计算能带结构过程中出现错误

作者 maoxinxina: 来源: 小木虫 200 4 举报帖子

下面是我的计算步骤：
1.先优化好结构
2.自洽INCAR如下
ENCUT=400
LREAL = Auto  #projection done in real space,fully automatic optimization of projection operators
ISMEAR =  0                   #Gaussian smearing
ISPIN = 2                         #spin polarized calculations are performed

EDIFF = 0.1E-04
LCHARG = .TRUE.
LWAVE = .TRUE.

PREC = Meadium
LREAL = Auto
~
~             k点
Automatic
0
G
10 10 10
0 0 0
~
~
优化结束后得到CHGCAR和WAVECAR，进一步计算能带结构
INCAR如下
LHFCALC=.True.
HFSCREEN=0.2
ALGO=damped
TIME=0.4
PRECFOCK=Fast
ISYM=0
ISMEAR=0
SIGMA=0.01
PREC=Medium
IBRION=2
EDIFF=1E-5

ENCUT=400
NGX=72
NGY=72
NGZ=72
LWAVE=.FALSE.
LCHARG=.FALSE.

NGX,NGY,NGZ都来自于WARNING。
K点如下：
  4                   : nhighk
20  20  20  20    : ndiv(i)
W  0.50 0.25 0.75       : labhk(1),phighk(1,1),........
L  0.50 0.50 0.50
A  0.00 0.00 0.00
X  0.50 0.00 0.50
W  0.50 0.25 0.75
10.941812433  0.000000000  0.000000000    0.091392537  0.000000000  0.000000000
   0.000000000 10.941812433  0.000000000    0.000000000  0.091392537  0.000000000
   0.000000000  0.000000000 10.941812433    0.000000000  0.000000000  0.091392537
-10.0  10.0          :emin, emax
0.0                :efermi
在上一部的基础上产生IBZKPT上加上高对称点产生的KPOINT。
结果老是运行不了，没有WARING. POSCAR如下：

1.00000000000000
10.9418124328886570 0.0000000000000000 0.0000000000000000
   0.0000000000000000 10.9418124328886570 0.0000000000000000
   0.0000000000000000 0.0000000000000000 10.9418124328886570

   4    4    8 24
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000  0.5000000000000000  0.5000000000000000
  0.5000000000000000  0.0000000000000000  0.5000000000000000
  0.5000000000000000  0.5000000000000000  0.0000000000000000
  0.5000000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000  0.5000000000000000  0.0000000000000000
  0.0000000000000000  0.0000000000000000  0.5000000000000000
  0.5000000000000000  0.5000000000000000  0.5000000000000000
  0.2500000000000000  0.2500000000000000  0.2500000000000000
  0.7500000000000000  0.7500000000000000  0.7500000000000000
  0.7500000000000000  0.7500000000000000  0.2500000000000000
  0.2500000000000000  0.2500000000000000  0.7500000000000000
  0.7500000000000000  0.2500000000000000  0.7500000000000000
  0.2500000000000000  0.7500000000000000  0.2500000000000000
  0.2500000000000000  0.7500000000000000  0.7500000000000000
  0.7500000000000000  0.2500000000000000  0.2500000000000000
  0.2505058831057525  0.0000000000000000  0.0000000000000000
  0.7494940868942521  0.0000000000000000  0.0000000000000000
  0.0000000000000000  0.2505058831057525  0.0000000000000000
  0.0000000000000000  0.7494940868942521  0.0000000000000000
  0.0000000000000000  0.0000000000000000  0.2505058831057525
  0.0000000000000000  0.0000000000000000  0.7494940868942521
  0.2505058831057525  0.5000000000000000  0.5000000000000000
  0.7494940868942521  0.5000000000000000  0.5000000000000000
  0.0000000000000000  0.7505059131057479  0.5000000000000000
  0.0000000000000000  0.2494941168942475  0.5000000000000000
  0.0000000000000000  0.5000000000000000  0.7505059131057479
  0.0000000000000000  0.5000000000000000  0.2494941168942475
  0.7505059131057479  0.0000000000000000  0.5000000000000000
  0.2494941168942475  0.0000000000000000  0.5000000000000000
  0.5000000000000000  0.2505058831057525  0.5000000000000000
  0.5000000000000000  0.7494940868942521  0.5000000000000000
  0.5000000000000000  0.0000000000000000  0.7505059131057479

报错如下
：found WAVECAR, reading the header
  number of bands has changed, file: 208 present: 192
  trying to continue reading WAVECAR, but it might fail
  number of k-points has changed, file: 56 present: 117
  trying to continue reading WAVECAR, but it might fail
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(          1 )
reading WAVECAR
down-spin wavefunctions not read
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
   N    E                   dE          d eps    ncg    rms       ort
      N    E                   dE          rms(c)
rank 5 in job 1  compute-0-9_36034 caused collective abort of all ranks
  exit status of rank 5: killed by signal 9
rank 1 in job 1  compute-0-9_36034 caused collective abort of all ranks
  exit status of rank 1: killed by signal 9
/home/sunlei/soft/impi/3.1/bin64/mpdlib.py:27: DeprecationWarning: The popen2 module is deprecated.  Use the subprocess module.
  import sys, os, signal, popen2, socket, select, inspect
/home/sunlei/soft/impi/3.1/bin64/mpdlib.py:37: DeprecationWarning: the md5 module is deprecated; use hashlib instead
  from  md5    import  new as md5new
~
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